CAJ | 학술논문

使用Gaussian98程序包、在B3LYP/6-31G**基组水平上全优化了对苯苯甲酰与α-苯氧基-苯甲酰衍生物的平而结构,并用虚频的数日(0或1)确定优化一个物种是否为稳定构型.对于对苯苯甲酰衍生物,单线态没有稳定的平面结构,并且三线态α-苯氧基.苯甲酰衍生物也没有稳定平面构型.位阻效应、单键的扭曲力和原子间的排斥力能够影响分子构型.
사용Gaussian98정서포、재B3LYP/6-31G**기조수평상전우화료대분분갑선여α-분양기-분갑선연생물적평이결구,병용허빈적수일(0혹1)학정우화일개물충시부위은정구형.대우대분분갑선연생물,단선태몰유은정적평면결구,병차삼선태α-분양기.분갑선연생물야몰유은정평면구형.위조효응、단건적뉴곡력화원자간적배척력능구영향분자구형.
The planar structures of selected triplet p-phenylphenacyl and singlet α-phenoxyl acetophenone derivatives were fully optimized with Gaussian98 program package at B3LYP/6-31G** level. The number of imaginary frequency (0 or 1) were employed to confirm whether a species is a local minimum. For p-phenylphenacyl derivatives, the singlet species have no stable planar structures, and the triplet α-phenoxyl acetophenone derivatives also have no planar conformations. The steric effect, torsional forces of single bonds and repulsive forces among atoms can affect the comfigurations.